PubChemLite - Cgs-26393 (C28H26N5O3P)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=CC=C(C=C2)C[C@@H](C3=NNN=N3)NCP(=O)(OC4=CC=CC=C4)OC5=CC=CC=C5

InChI

InChI=1S/C28H26N5O3P/c34-37(35-25-12-6-2-7-13-25,36-26-14-8-3-9-15-26)21-29-27(28-30-32-33-31-28)20-22-16-18-24(19-17-22)23-10-4-1-5-11-23/h1-19,27,29H,20-21H2,(H,30,31,32,33)/t27-/m0/s1

InChIKey

AHIFMZUYRNPRJK-MHZLTWQESA-N

Compound name

(1S)-N-(diphenoxyphosphorylmethyl)-2-(4-phenylphenyl)-1-(2H-tetrazol-5-yl)ethanamine

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	512.18462	215.2
[M+Na]+	534.16656	215.9
[M-H]-	510.17006	222.0
[M+NH4]+	529.21116	214.2
[M+K]+	550.14050	209.3
[M+H-H2O]+	494.17460	197.9
[M+HCOO]-	556.17554	234.9
[M+CH3COO]-	570.19119	219.6
[M+Na-2H]-	532.15201	215.9
[M]+	511.17679	212.7
[M]-	511.17789	212.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.18462

215.2

[M+Na]+

534.16656

215.9

[M-H]-

510.17006

222.0

[M+NH4]+

529.21116

214.2

[M+K]+

550.14050

209.3

[M+H-H2O]+

494.17460

197.9

[M+HCOO]-

556.17554

234.9

[M+CH3COO]-

570.19119

219.6

[M+Na-2H]-

532.15201

215.9

[M]+

511.17679

212.7

[M]-

511.17789

212.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Cgs-26393

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe